[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine

C41H47ClN6O2 — CID 161386135

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine
SMILESCOc1ccc2nc(N[C@H]3CCNC3)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)C3)cc(C)c2c1
InChIInChI=1S/C26H28ClN3O.C15H19N3O/c1-17-4-9-23-22(14-17)18(2)15-24(29-23)28-21-10-13-30(16-21)25(31)26(11-3-12-26)19-5-7-20(27)8-6-19;1-10-7-15(17-11-5-6-16-9-11)18-14-4-3-12(19-2)8-13(10)14/h4-9,14-15,21H,3,10-13,16H2,1-2H3,(H,28,29);3-4,7-8,11,16H,5-6,9H2,1-2H3,(H,17,18)/t21-;11-/m00/s1
InChIKeyVSJIOUYKBDADGR-HVQSJCEUSA-N
MW691.32 g/mol
LogP7.97
Rot. Bonds7

About [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine

[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine (PubChem CID 161386135) has the molecular formula C41H47ClN6O2 and a molecular weight of 691.32 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine
PubChem CID161386135
Molecular FormulaC41H47ClN6O2
Molecular Weight691.32 g/mol
Exact Mass690.34
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine
SMILESCOc1ccc2nc(N[C@H]3CCNC3)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)C3)cc(C)c2c1
InChIInChI=1S/C26H28ClN3O.C15H19N3O/c1-17-4-9-23-22(14-17)18(2)15-24(29-23)28-21-10-13-30(16-21)25(31)26(11-3-12-26)19-5-7-20(27)8-6-19;1-10-7-15(17-11-5-6-16-9-11)18-14-4-3-12(19-2)8-13(10)14/h4-9,14-15,21H,3,10-13,16H2,1-2H3,(H,28,29);3-4,7-8,11,16H,5-6,9H2,1-2H3,(H,17,18)/t21-;11-/m00/s1
InChIKeyVSJIOUYKBDADGR-HVQSJCEUSA-N
XLogP7.97
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.32
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine (CID 161386135) is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine is COc1ccc2nc(N[C@H]3CCNC3)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)C3)cc(C)c2c1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine?
The InChIKey is VSJIOUYKBDADGR-HVQSJCEUSA-N. The full InChI is InChI=1S/C26H28ClN3O.C15H19N3O/c1-17-4-9-23-22(14-17)18(2)15-24(29-23)28-21-10-13-30(16-21)25(31)26(11-3-12-26)19-5-7-20(27)8-6-19;1-10-7-15(17-11-5-6-16-9-11)18-14-4-3-12(19-2)8-13(10)14/h4-9,14-15,21H,3,10-13,16H2,1-2H3,(H,28,29);3-4,7-8,11,16H,5-6,9H2,1-2H3,(H,17,18)/t21-;11-/m00/s1.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine?
[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine has a molecular weight of 691.32 g/mol, XLogP of 7.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]methanone;6-methoxy-4-methyl-N-[(3S)-pyrrolidin-3-yl]quinolin-2-amine is sourced from PubChem (CID 161386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).